SCF error about cholesky decomposition failed

luju... at gmail.com luju... at gmail.com
Tue Nov 28 11:52:44 UTC 2017


Dear all experts,
    I encoutered a SCF problem when doing MD in CP2K. The error information 
is: Cholesky decomposition failed. Matrix ill conditioned? This error 
occurs in the SCF process. What is the reason of this problem? And How can 
I solve this problem?
    Best regards,
    Junbo
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20171128/a2210b6c/attachment.htm>


More information about the CP2K-user mailing list